USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 SER OG : rot 103:sc= 1.42 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -119:sc= 0.189 (180deg=-0.0936) USER MOD Set 1.3: A 10 TYR OH : rot 180:sc= -0.125 USER MOD Single : A 1 VAL N :NH3+ 168:sc= -0.0238 (180deg=-0.24) USER MOD Single : A 2 SER OG : rot 3:sc= 0.193 USER MOD Single : A 4 THR OG1 : rot 91:sc= 0.0169 USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= -0.0297 (180deg=-0.283) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.91,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0728 K(o=-0.073,f=-2.5) USER MOD Single : A 23 LYS NZ :NH3+ -121:sc= -2.62! (180deg=-5.06!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc=-0.000832 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.088 0.671 -1.306 1.00 1.00 N ATOM 2 CA VAL A 1 3.497 1.087 -1.565 1.00 1.00 C ATOM 3 C VAL A 1 4.367 -0.170 -1.650 1.00 1.00 C ATOM 4 O VAL A 1 5.273 -0.396 -0.868 1.00 1.00 O ATOM 5 CB VAL A 1 3.936 2.064 -0.402 1.00 1.00 C ATOM 6 CG1 VAL A 1 3.850 1.403 0.982 1.00 1.00 C ATOM 7 CG2 VAL A 1 5.362 2.613 -0.646 1.00 1.00 C ATOM 0 H1 VAL A 1 1.523 1.504 -1.045 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.691 0.238 -2.164 1.00 1.00 H new ATOM 0 H3 VAL A 1 2.067 -0.019 -0.529 1.00 1.00 H new ATOM 0 HA VAL A 1 3.606 1.620 -2.509 1.00 1.00 H new ATOM 0 HB VAL A 1 3.231 2.895 -0.411 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.162 2.116 1.746 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.823 1.092 1.174 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.504 0.531 1.010 1.00 1.00 H new ATOM 0 HG21 VAL A 1 5.639 3.282 0.169 1.00 1.00 H new ATOM 0 HG22 VAL A 1 6.068 1.784 -0.690 1.00 1.00 H new ATOM 0 HG23 VAL A 1 5.385 3.160 -1.588 1.00 1.00 H new ATOM 19 N SER A 2 4.029 -0.967 -2.635 1.00 1.00 N ATOM 20 CA SER A 2 4.732 -2.264 -2.912 1.00 1.00 C ATOM 21 C SER A 2 6.240 -2.179 -2.711 1.00 1.00 C ATOM 22 O SER A 2 6.897 -1.372 -3.341 1.00 1.00 O ATOM 23 CB SER A 2 4.429 -2.679 -4.358 1.00 1.00 C ATOM 24 OG SER A 2 3.025 -2.891 -4.368 1.00 1.00 O ATOM 0 H SER A 2 3.267 -0.765 -3.282 1.00 1.00 H new ATOM 0 HA SER A 2 4.364 -3.003 -2.200 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.720 -1.903 -5.065 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.971 -3.583 -4.636 1.00 1.00 H new ATOM 0 HG SER A 2 2.655 -2.673 -3.487 1.00 1.00 H new ATOM 30 N CYS A 3 6.735 -3.018 -1.831 1.00 1.00 N ATOM 31 CA CYS A 3 8.216 -3.008 -1.562 1.00 1.00 C ATOM 32 C CYS A 3 8.796 -4.393 -1.869 1.00 1.00 C ATOM 33 O CYS A 3 8.081 -5.255 -2.337 1.00 1.00 O ATOM 34 CB CYS A 3 8.429 -2.626 -0.098 1.00 1.00 C ATOM 35 SG CYS A 3 7.585 -3.703 1.057 1.00 1.00 S ATOM 0 H CYS A 3 6.194 -3.697 -1.296 1.00 1.00 H new ATOM 0 HA CYS A 3 8.727 -2.284 -2.197 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.497 -2.639 0.120 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.085 -1.603 0.055 1.00 1.00 H new ATOM 40 N THR A 4 10.067 -4.580 -1.604 1.00 1.00 N ATOM 41 CA THR A 4 10.705 -5.909 -1.880 1.00 1.00 C ATOM 42 C THR A 4 11.283 -6.525 -0.602 1.00 1.00 C ATOM 43 O THR A 4 11.082 -7.695 -0.335 1.00 1.00 O ATOM 44 CB THR A 4 11.822 -5.696 -2.921 1.00 1.00 C ATOM 45 OG1 THR A 4 11.172 -5.086 -4.023 1.00 1.00 O ATOM 46 CG2 THR A 4 12.339 -7.036 -3.484 1.00 1.00 C ATOM 0 H THR A 4 10.689 -3.874 -1.210 1.00 1.00 H new ATOM 0 HA THR A 4 9.953 -6.600 -2.261 1.00 1.00 H new ATOM 0 HB THR A 4 12.642 -5.138 -2.469 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.215 -4.111 -3.930 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.125 -6.845 -4.214 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.739 -7.642 -2.671 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.519 -7.569 -3.965 1.00 1.00 H new ATOM 54 N GLY A 5 11.985 -5.710 0.126 1.00 1.00 N ATOM 55 CA GLY A 5 12.614 -6.164 1.406 1.00 1.00 C ATOM 56 C GLY A 5 12.554 -5.074 2.475 1.00 1.00 C ATOM 57 O GLY A 5 11.991 -4.017 2.266 1.00 1.00 O ATOM 0 H GLY A 5 12.156 -4.732 -0.109 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.104 -7.058 1.767 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.653 -6.441 1.225 1.00 1.00 H new ATOM 61 N SER A 6 13.147 -5.375 3.604 1.00 1.00 N ATOM 62 CA SER A 6 13.174 -4.403 4.739 1.00 1.00 C ATOM 63 C SER A 6 13.837 -3.114 4.217 1.00 1.00 C ATOM 64 O SER A 6 13.301 -2.036 4.360 1.00 1.00 O ATOM 65 CB SER A 6 13.991 -5.016 5.890 1.00 1.00 C ATOM 66 OG SER A 6 13.971 -4.039 6.923 1.00 1.00 O ATOM 0 H SER A 6 13.618 -6.261 3.789 1.00 1.00 H new ATOM 0 HA SER A 6 12.174 -4.178 5.110 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.552 -5.955 6.228 1.00 1.00 H new ATOM 0 HB3 SER A 6 15.011 -5.236 5.575 1.00 1.00 H new ATOM 0 HG SER A 6 13.326 -4.304 7.612 1.00 1.00 H new ATOM 72 N LYS A 7 14.990 -3.296 3.623 1.00 1.00 N ATOM 73 CA LYS A 7 15.788 -2.165 3.042 1.00 1.00 C ATOM 74 C LYS A 7 14.941 -1.341 2.065 1.00 1.00 C ATOM 75 O LYS A 7 15.134 -0.150 1.919 1.00 1.00 O ATOM 76 CB LYS A 7 17.017 -2.765 2.336 1.00 1.00 C ATOM 77 CG LYS A 7 18.185 -3.069 3.325 1.00 1.00 C ATOM 78 CD LYS A 7 17.813 -3.977 4.540 1.00 1.00 C ATOM 79 CE LYS A 7 17.186 -3.158 5.700 1.00 1.00 C ATOM 80 NZ LYS A 7 17.078 -4.003 6.923 1.00 1.00 N ATOM 0 H LYS A 7 15.427 -4.211 3.512 1.00 1.00 H new ATOM 0 HA LYS A 7 16.107 -1.488 3.834 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.727 -3.685 1.828 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.365 -2.073 1.569 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.993 -3.546 2.771 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.573 -2.124 3.705 1.00 1.00 H new ATOM 0 HD2 LYS A 7 17.112 -4.746 4.218 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.706 -4.489 4.898 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.798 -2.280 5.908 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.199 -2.797 5.409 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.079 -4.088 7.199 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 17.464 -4.949 6.727 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.615 -3.563 7.697 1.00 1.00 H new ATOM 94 N ASP A 8 14.025 -2.011 1.417 1.00 1.00 N ATOM 95 CA ASP A 8 13.128 -1.321 0.444 1.00 1.00 C ATOM 96 C ASP A 8 12.205 -0.448 1.314 1.00 1.00 C ATOM 97 O ASP A 8 11.989 0.701 1.038 1.00 1.00 O ATOM 98 CB ASP A 8 12.322 -2.382 -0.312 1.00 1.00 C ATOM 99 CG ASP A 8 11.564 -1.778 -1.513 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.804 -0.851 -1.287 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.785 -2.290 -2.598 1.00 1.00 O ATOM 0 H ASP A 8 13.859 -3.012 1.521 1.00 1.00 H new ATOM 0 HA ASP A 8 13.662 -0.722 -0.293 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.993 -3.166 -0.663 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.611 -2.851 0.368 1.00 1.00 H new ATOM 106 N CYS A 9 11.703 -1.078 2.347 1.00 1.00 N ATOM 107 CA CYS A 9 10.780 -0.410 3.318 1.00 1.00 C ATOM 108 C CYS A 9 11.491 0.618 4.220 1.00 1.00 C ATOM 109 O CYS A 9 10.837 1.355 4.936 1.00 1.00 O ATOM 110 CB CYS A 9 10.123 -1.533 4.138 1.00 1.00 C ATOM 111 SG CYS A 9 8.775 -1.137 5.279 1.00 1.00 S ATOM 0 H CYS A 9 11.900 -2.055 2.564 1.00 1.00 H new ATOM 0 HA CYS A 9 10.034 0.174 2.779 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.746 -2.274 3.433 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.909 -2.016 4.718 1.00 1.00 H new ATOM 116 N TYR A 10 12.802 0.656 4.154 1.00 1.00 N ATOM 117 CA TYR A 10 13.622 1.624 4.969 1.00 1.00 C ATOM 118 C TYR A 10 13.461 3.070 4.477 1.00 1.00 C ATOM 119 O TYR A 10 13.462 3.992 5.266 1.00 1.00 O ATOM 120 CB TYR A 10 15.109 1.254 4.883 1.00 1.00 C ATOM 121 CG TYR A 10 15.571 0.393 6.081 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.781 -0.582 6.635 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.825 0.613 6.623 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.237 -1.327 7.701 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.278 -0.119 7.690 1.00 1.00 C ATOM 126 CZ TYR A 10 16.485 -1.104 8.237 1.00 1.00 C ATOM 127 OH TYR A 10 16.930 -1.860 9.305 1.00 1.00 O ATOM 0 H TYR A 10 13.355 0.043 3.555 1.00 1.00 H new ATOM 0 HA TYR A 10 13.263 1.559 5.996 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.293 0.711 3.956 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.706 2.165 4.842 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.796 -0.767 6.233 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.459 1.376 6.197 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.606 -2.096 8.122 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.257 0.077 8.102 1.00 1.00 H new ATOM 0 HH TYR A 10 17.832 -1.571 9.557 1.00 1.00 H new ATOM 137 N ALA A 11 13.334 3.224 3.183 1.00 1.00 N ATOM 138 CA ALA A 11 13.170 4.588 2.589 1.00 1.00 C ATOM 139 C ALA A 11 11.822 5.241 2.995 1.00 1.00 C ATOM 140 O ALA A 11 11.826 6.392 3.392 1.00 1.00 O ATOM 141 CB ALA A 11 13.266 4.470 1.054 1.00 1.00 C ATOM 0 H ALA A 11 13.337 2.459 2.508 1.00 1.00 H new ATOM 0 HA ALA A 11 13.962 5.232 2.971 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.148 5.456 0.605 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.239 4.061 0.781 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.479 3.810 0.690 1.00 1.00 H new ATOM 147 N PRO A 12 10.714 4.526 2.906 1.00 1.00 N ATOM 148 CA PRO A 12 9.381 5.053 3.295 1.00 1.00 C ATOM 149 C PRO A 12 9.448 5.111 4.817 1.00 1.00 C ATOM 150 O PRO A 12 9.040 6.097 5.385 1.00 1.00 O ATOM 151 CB PRO A 12 8.382 4.044 2.735 1.00 1.00 C ATOM 152 CG PRO A 12 9.161 2.738 2.887 1.00 1.00 C ATOM 153 CD PRO A 12 10.592 3.122 2.443 1.00 1.00 C ATOM 0 HA PRO A 12 9.092 6.036 2.923 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.448 4.034 3.297 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.126 4.252 1.696 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.143 2.376 3.915 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.745 1.947 2.263 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.344 2.479 2.900 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.716 3.040 1.363 1.00 1.00 H new ATOM 161 N CYS A 13 9.945 4.053 5.420 1.00 1.00 N ATOM 162 CA CYS A 13 10.076 4.012 6.933 1.00 1.00 C ATOM 163 C CYS A 13 10.603 5.349 7.470 1.00 1.00 C ATOM 164 O CYS A 13 10.020 6.018 8.304 1.00 1.00 O ATOM 165 CB CYS A 13 11.059 2.912 7.311 1.00 1.00 C ATOM 166 SG CYS A 13 12.035 3.008 8.834 1.00 1.00 S ATOM 0 H CYS A 13 10.267 3.213 4.939 1.00 1.00 H new ATOM 0 HA CYS A 13 9.094 3.820 7.366 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.494 1.981 7.353 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.765 2.819 6.486 1.00 1.00 H new ATOM 171 N ARG A 14 11.745 5.634 6.912 1.00 1.00 N ATOM 172 CA ARG A 14 12.516 6.873 7.217 1.00 1.00 C ATOM 173 C ARG A 14 11.679 8.121 6.915 1.00 1.00 C ATOM 174 O ARG A 14 11.409 8.916 7.795 1.00 1.00 O ATOM 175 CB ARG A 14 13.785 6.848 6.382 1.00 1.00 C ATOM 176 CG ARG A 14 14.653 8.028 6.622 1.00 1.00 C ATOM 177 CD ARG A 14 15.952 7.915 5.805 1.00 1.00 C ATOM 178 NE ARG A 14 16.777 9.128 6.085 1.00 1.00 N ATOM 179 CZ ARG A 14 17.962 9.002 6.622 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.058 8.873 7.917 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.009 9.012 5.844 1.00 1.00 N ATOM 0 H ARG A 14 12.196 5.030 6.225 1.00 1.00 H new ATOM 0 HA ARG A 14 12.770 6.910 8.276 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.344 5.939 6.606 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.519 6.807 5.326 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.122 8.940 6.348 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.889 8.104 7.683 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.497 7.011 6.078 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.728 7.843 4.741 1.00 1.00 H new ATOM 0 HE ARG A 14 16.416 10.054 5.857 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.216 8.872 8.493 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.975 8.774 8.353 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.894 9.117 4.836 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.942 8.915 6.244 1.00 1.00 H new ATOM 195 N LYS A 15 11.303 8.233 5.665 1.00 1.00 N ATOM 196 CA LYS A 15 10.478 9.388 5.180 1.00 1.00 C ATOM 197 C LYS A 15 9.250 9.654 6.070 1.00 1.00 C ATOM 198 O LYS A 15 8.889 10.784 6.334 1.00 1.00 O ATOM 199 CB LYS A 15 10.038 9.078 3.734 1.00 1.00 C ATOM 200 CG LYS A 15 9.226 10.259 3.140 1.00 1.00 C ATOM 201 CD LYS A 15 8.830 9.980 1.666 1.00 1.00 C ATOM 202 CE LYS A 15 7.926 8.731 1.544 1.00 1.00 C ATOM 203 NZ LYS A 15 6.695 8.888 2.372 1.00 1.00 N ATOM 0 H LYS A 15 11.539 7.555 4.940 1.00 1.00 H new ATOM 0 HA LYS A 15 11.083 10.294 5.221 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.915 8.886 3.116 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.433 8.171 3.720 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.328 10.423 3.736 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.816 11.174 3.194 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.310 10.847 1.258 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.730 9.838 1.068 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.651 8.575 0.501 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.475 7.846 1.864 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.013 8.143 2.124 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.942 8.810 3.379 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.271 9.820 2.191 1.00 1.00 H new ATOM 217 N GLN A 16 8.661 8.569 6.497 1.00 1.00 N ATOM 218 CA GLN A 16 7.451 8.592 7.362 1.00 1.00 C ATOM 219 C GLN A 16 7.748 9.072 8.780 1.00 1.00 C ATOM 220 O GLN A 16 7.335 10.137 9.194 1.00 1.00 O ATOM 221 CB GLN A 16 6.860 7.160 7.425 1.00 1.00 C ATOM 222 CG GLN A 16 5.519 7.139 8.180 1.00 1.00 C ATOM 223 CD GLN A 16 5.024 5.690 8.257 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.943 5.113 9.423 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.712 5.068 7.260 1.00 1.00 N flip ATOM 0 H GLN A 16 8.986 7.629 6.270 1.00 1.00 H new ATOM 0 HA GLN A 16 6.744 9.297 6.924 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.716 6.779 6.414 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.568 6.494 7.919 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.642 7.550 9.182 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.786 7.762 7.667 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.772 5.511 6.343 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.390 4.103 7.341 1.00 1.00 H new ATOM 234 N THR A 17 8.473 8.224 9.459 1.00 1.00 N ATOM 235 CA THR A 17 8.880 8.453 10.856 1.00 1.00 C ATOM 236 C THR A 17 10.365 8.203 11.154 1.00 1.00 C ATOM 237 O THR A 17 11.014 9.048 11.743 1.00 1.00 O ATOM 238 CB THR A 17 7.940 7.547 11.706 1.00 1.00 C ATOM 239 OG1 THR A 17 8.465 7.500 13.027 1.00 1.00 O ATOM 240 CG2 THR A 17 7.922 6.084 11.186 1.00 1.00 C ATOM 0 H THR A 17 8.810 7.342 9.073 1.00 1.00 H new ATOM 0 HA THR A 17 8.777 9.510 11.101 1.00 1.00 H new ATOM 0 HB THR A 17 6.932 7.960 11.655 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.891 6.936 13.587 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.255 5.486 11.806 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.570 6.069 10.155 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.929 5.669 11.232 1.00 1.00 H new ATOM 248 N GLY A 18 10.854 7.062 10.743 1.00 1.00 N ATOM 249 CA GLY A 18 12.286 6.713 10.990 1.00 1.00 C ATOM 250 C GLY A 18 12.282 5.539 11.965 1.00 1.00 C ATOM 251 O GLY A 18 12.663 5.671 13.112 1.00 1.00 O ATOM 0 H GLY A 18 10.319 6.352 10.243 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.786 6.443 10.060 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.826 7.563 11.408 1.00 1.00 H new ATOM 255 N CYS A 19 11.842 4.420 11.453 1.00 1.00 N ATOM 256 CA CYS A 19 11.768 3.169 12.268 1.00 1.00 C ATOM 257 C CYS A 19 13.191 2.579 12.419 1.00 1.00 C ATOM 258 O CYS A 19 14.023 2.818 11.565 1.00 1.00 O ATOM 259 CB CYS A 19 10.847 2.184 11.531 1.00 1.00 C ATOM 260 SG CYS A 19 11.509 1.454 10.012 1.00 1.00 S ATOM 0 H CYS A 19 11.525 4.317 10.489 1.00 1.00 H new ATOM 0 HA CYS A 19 11.371 3.368 13.264 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.591 1.376 12.216 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.919 2.700 11.287 1.00 1.00 H new ATOM 265 N PRO A 20 13.449 1.831 13.475 1.00 1.00 N ATOM 266 CA PRO A 20 14.727 1.072 13.637 1.00 1.00 C ATOM 267 C PRO A 20 14.935 0.159 12.419 1.00 1.00 C ATOM 268 O PRO A 20 15.844 0.348 11.634 1.00 1.00 O ATOM 269 CB PRO A 20 14.545 0.326 14.977 1.00 1.00 C ATOM 270 CG PRO A 20 13.002 0.243 15.142 1.00 1.00 C ATOM 271 CD PRO A 20 12.536 1.612 14.633 1.00 1.00 C ATOM 0 HA PRO A 20 15.628 1.685 13.673 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.999 -0.664 14.949 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.008 0.866 15.803 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.575 -0.573 14.558 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.714 0.077 16.180 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.488 1.602 14.332 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.642 2.388 15.391 1.00 1.00 H new ATOM 279 N ASN A 21 14.060 -0.791 12.327 1.00 1.00 N ATOM 280 CA ASN A 21 14.061 -1.783 11.232 1.00 1.00 C ATOM 281 C ASN A 21 12.645 -1.778 10.658 1.00 1.00 C ATOM 282 O ASN A 21 11.740 -1.253 11.276 1.00 1.00 O ATOM 283 CB ASN A 21 14.418 -3.173 11.789 1.00 1.00 C ATOM 284 CG ASN A 21 15.855 -3.151 12.324 1.00 1.00 C ATOM 285 OD1 ASN A 21 16.168 -2.480 13.288 1.00 1.00 O ATOM 286 ND2 ASN A 21 16.763 -3.871 11.723 1.00 1.00 N ATOM 0 H ASN A 21 13.307 -0.925 13.002 1.00 1.00 H new ATOM 0 HA ASN A 21 14.796 -1.542 10.464 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.726 -3.447 12.585 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.320 -3.927 11.008 1.00 1.00 H new ATOM 0 HD21 ASN A 21 17.725 -3.867 12.063 1.00 1.00 H new ATOM 0 HD22 ASN A 21 16.511 -4.438 10.913 1.00 1.00 H new ATOM 293 N ALA A 22 12.485 -2.355 9.498 1.00 1.00 N ATOM 294 CA ALA A 22 11.137 -2.397 8.857 1.00 1.00 C ATOM 295 C ALA A 22 10.812 -3.797 8.337 1.00 1.00 C ATOM 296 O ALA A 22 11.681 -4.639 8.221 1.00 1.00 O ATOM 297 CB ALA A 22 11.127 -1.391 7.706 1.00 1.00 C ATOM 0 H ALA A 22 13.231 -2.801 8.964 1.00 1.00 H new ATOM 0 HA ALA A 22 10.377 -2.141 9.595 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.151 -1.403 7.221 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.327 -0.392 8.094 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.896 -1.660 6.981 1.00 1.00 H new ATOM 303 N LYS A 23 9.553 -3.989 8.043 1.00 1.00 N ATOM 304 CA LYS A 23 9.070 -5.301 7.512 1.00 1.00 C ATOM 305 C LYS A 23 8.484 -4.953 6.137 1.00 1.00 C ATOM 306 O LYS A 23 7.940 -3.877 5.972 1.00 1.00 O ATOM 307 CB LYS A 23 8.001 -5.854 8.490 1.00 1.00 C ATOM 308 CG LYS A 23 7.371 -7.193 8.007 1.00 1.00 C ATOM 309 CD LYS A 23 8.175 -8.454 8.453 1.00 1.00 C ATOM 310 CE LYS A 23 9.612 -8.505 7.897 1.00 1.00 C ATOM 311 NZ LYS A 23 9.610 -8.410 6.410 1.00 1.00 N ATOM 0 H LYS A 23 8.826 -3.281 8.150 1.00 1.00 H new ATOM 0 HA LYS A 23 9.838 -6.069 7.420 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.455 -6.005 9.469 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.212 -5.112 8.615 1.00 1.00 H new ATOM 0 HG2 LYS A 23 6.353 -7.266 8.390 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.302 -7.182 6.919 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.216 -8.481 9.542 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.639 -9.347 8.132 1.00 1.00 H new ATOM 0 HE2 LYS A 23 10.198 -7.687 8.317 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.093 -9.433 8.206 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 10.063 -9.255 6.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 8.630 -8.346 6.068 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 10.135 -7.562 6.116 1.00 1.00 H new ATOM 325 N CYS A 24 8.605 -5.850 5.190 1.00 1.00 N ATOM 326 CA CYS A 24 8.061 -5.572 3.824 1.00 1.00 C ATOM 327 C CYS A 24 7.143 -6.621 3.178 1.00 1.00 C ATOM 328 O CYS A 24 7.227 -7.802 3.450 1.00 1.00 O ATOM 329 CB CYS A 24 9.241 -5.334 2.888 1.00 1.00 C ATOM 330 SG CYS A 24 8.797 -5.313 1.137 1.00 1.00 S ATOM 0 H CYS A 24 9.055 -6.759 5.302 1.00 1.00 H new ATOM 0 HA CYS A 24 7.409 -4.711 3.971 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.710 -4.384 3.145 1.00 1.00 H new ATOM 0 HB3 CYS A 24 9.986 -6.112 3.054 1.00 1.00 H new ATOM 335 N ILE A 25 6.289 -6.094 2.328 1.00 1.00 N ATOM 336 CA ILE A 25 5.292 -6.873 1.550 1.00 1.00 C ATOM 337 C ILE A 25 5.412 -6.411 0.070 1.00 1.00 C ATOM 338 O ILE A 25 5.674 -5.256 -0.208 1.00 1.00 O ATOM 339 CB ILE A 25 3.873 -6.576 2.089 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.866 -6.686 3.644 1.00 1.00 C ATOM 341 CG2 ILE A 25 2.906 -7.637 1.512 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.650 -5.947 4.194 1.00 1.00 C ATOM 0 H ILE A 25 6.250 -5.092 2.139 1.00 1.00 H new ATOM 0 HA ILE A 25 5.471 -7.945 1.634 1.00 1.00 H new ATOM 0 HB ILE A 25 3.568 -5.571 1.797 1.00 1.00 H new ATOM 0 HG12 ILE A 25 3.838 -7.733 3.946 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.782 -6.260 4.055 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.897 -7.448 1.879 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.913 -7.582 0.423 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.226 -8.630 1.827 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.640 -6.021 5.281 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.699 -4.898 3.902 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.740 -6.393 3.792 1.00 1.00 H new ATOM 354 N ASN A 26 5.183 -7.338 -0.814 1.00 1.00 N ATOM 355 CA ASN A 26 5.272 -7.017 -2.279 1.00 1.00 C ATOM 356 C ASN A 26 4.132 -6.099 -2.730 1.00 1.00 C ATOM 357 O ASN A 26 4.062 -5.696 -3.874 1.00 1.00 O ATOM 358 CB ASN A 26 5.231 -8.338 -3.066 1.00 1.00 C ATOM 359 CG ASN A 26 6.430 -9.204 -2.657 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.573 -8.834 -2.839 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.211 -10.363 -2.100 1.00 1.00 N ATOM 0 H ASN A 26 4.938 -8.304 -0.595 1.00 1.00 H new ATOM 0 HA ASN A 26 6.205 -6.486 -2.469 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.299 -8.867 -2.865 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.259 -8.138 -4.137 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.996 -10.951 -1.821 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.255 -10.681 -1.944 1.00 1.00 H new ATOM 368 N LYS A 27 3.278 -5.807 -1.787 1.00 1.00 N ATOM 369 CA LYS A 27 2.106 -4.940 -1.974 1.00 1.00 C ATOM 370 C LYS A 27 2.295 -3.617 -1.220 1.00 1.00 C ATOM 371 O LYS A 27 1.857 -2.579 -1.677 1.00 1.00 O ATOM 372 CB LYS A 27 0.881 -5.637 -1.420 1.00 1.00 C ATOM 373 CG LYS A 27 0.818 -7.176 -1.722 1.00 1.00 C ATOM 374 CD LYS A 27 1.089 -7.561 -3.198 1.00 1.00 C ATOM 375 CE LYS A 27 0.302 -6.654 -4.124 1.00 1.00 C ATOM 376 NZ LYS A 27 0.307 -7.193 -5.513 1.00 1.00 N ATOM 0 H LYS A 27 3.365 -6.166 -0.836 1.00 1.00 H new ATOM 0 HA LYS A 27 1.985 -4.737 -3.038 1.00 1.00 H new ATOM 0 HB2 LYS A 27 0.851 -5.490 -0.340 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.010 -5.162 -1.831 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.544 -7.686 -1.089 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.167 -7.547 -1.440 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.154 -7.479 -3.414 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.808 -8.600 -3.369 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.724 -6.562 -3.767 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.733 -5.653 -4.115 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.236 -6.559 -6.133 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.286 -7.258 -5.857 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.125 -8.139 -5.520 1.00 1.00 H new ATOM 390 N SER A 28 2.946 -3.701 -0.084 1.00 1.00 N ATOM 391 CA SER A 28 3.189 -2.485 0.735 1.00 1.00 C ATOM 392 C SER A 28 4.327 -2.683 1.729 1.00 1.00 C ATOM 393 O SER A 28 4.872 -3.756 1.860 1.00 1.00 O ATOM 394 CB SER A 28 1.885 -2.139 1.486 1.00 1.00 C ATOM 395 OG SER A 28 1.590 -3.303 2.245 1.00 1.00 O ATOM 0 H SER A 28 3.319 -4.566 0.307 1.00 1.00 H new ATOM 0 HA SER A 28 3.483 -1.670 0.074 1.00 1.00 H new ATOM 0 HB2 SER A 28 2.017 -1.269 2.129 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.078 -1.903 0.792 1.00 1.00 H new ATOM 0 HG SER A 28 0.767 -3.160 2.757 1.00 1.00 H new ATOM 401 N CYS A 29 4.639 -1.612 2.405 1.00 1.00 N ATOM 402 CA CYS A 29 5.715 -1.613 3.424 1.00 1.00 C ATOM 403 C CYS A 29 5.120 -1.456 4.818 1.00 1.00 C ATOM 404 O CYS A 29 4.044 -0.915 4.990 1.00 1.00 O ATOM 405 CB CYS A 29 6.681 -0.479 3.103 1.00 1.00 C ATOM 406 SG CYS A 29 7.660 0.294 4.413 1.00 1.00 S ATOM 0 H CYS A 29 4.176 -0.711 2.286 1.00 1.00 H new ATOM 0 HA CYS A 29 6.254 -2.560 3.405 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.382 -0.855 2.358 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.102 0.311 2.626 1.00 1.00 H new ATOM 411 N LYS A 30 5.871 -1.948 5.767 1.00 1.00 N ATOM 412 CA LYS A 30 5.467 -1.902 7.205 1.00 1.00 C ATOM 413 C LYS A 30 6.574 -1.244 8.040 1.00 1.00 C ATOM 414 O LYS A 30 7.724 -1.642 7.990 1.00 1.00 O ATOM 415 CB LYS A 30 5.200 -3.361 7.640 1.00 1.00 C ATOM 416 CG LYS A 30 4.806 -3.552 9.137 1.00 1.00 C ATOM 417 CD LYS A 30 3.360 -3.074 9.443 1.00 1.00 C ATOM 418 CE LYS A 30 3.329 -1.609 9.901 1.00 1.00 C ATOM 419 NZ LYS A 30 1.923 -1.189 10.158 1.00 1.00 N ATOM 0 H LYS A 30 6.774 -2.393 5.601 1.00 1.00 H new ATOM 0 HA LYS A 30 4.569 -1.303 7.355 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.403 -3.768 7.018 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.094 -3.951 7.439 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.899 -4.605 9.401 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.507 -3.002 9.766 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.743 -3.189 8.552 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.924 -3.706 10.217 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.925 -1.489 10.806 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.775 -0.971 9.138 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.908 -0.196 10.468 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.366 -1.288 9.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.512 -1.790 10.901 1.00 1.00 H new ATOM 433 N CYS A 31 6.160 -0.257 8.793 1.00 1.00 N ATOM 434 CA CYS A 31 7.074 0.506 9.685 1.00 1.00 C ATOM 435 C CYS A 31 6.978 -0.012 11.113 1.00 1.00 C ATOM 436 O CYS A 31 6.045 -0.713 11.453 1.00 1.00 O ATOM 437 CB CYS A 31 6.658 1.991 9.674 1.00 1.00 C ATOM 438 SG CYS A 31 7.032 2.923 11.181 1.00 1.00 S ATOM 0 H CYS A 31 5.191 0.059 8.824 1.00 1.00 H new ATOM 0 HA CYS A 31 8.097 0.388 9.327 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.151 2.481 8.834 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.585 2.047 9.491 1.00 1.00 H new ATOM 443 N TYR A 32 7.958 0.325 11.909 1.00 1.00 N ATOM 444 CA TYR A 32 8.009 -0.084 13.309 1.00 1.00 C ATOM 445 C TYR A 32 7.825 1.163 14.106 1.00 1.00 C ATOM 446 O TYR A 32 6.748 1.390 14.620 1.00 1.00 O ATOM 447 CB TYR A 32 9.364 -0.766 13.447 1.00 1.00 C ATOM 448 CG TYR A 32 9.173 -2.169 14.031 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.688 -2.363 15.310 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.477 -3.271 13.252 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.510 -3.640 15.797 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.299 -4.545 13.741 1.00 1.00 C ATOM 453 CZ TYR A 32 8.814 -4.737 15.017 1.00 1.00 C ATOM 454 OH TYR A 32 8.633 -6.014 15.511 1.00 1.00 O ATOM 0 H TYR A 32 8.752 0.893 11.614 1.00 1.00 H new ATOM 0 HA TYR A 32 7.247 -0.781 13.657 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.852 -0.829 12.474 1.00 1.00 H new ATOM 0 HB3 TYR A 32 10.015 -0.177 14.093 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.448 -1.512 15.930 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.857 -3.130 12.251 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.129 -3.783 16.798 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.540 -5.397 13.123 1.00 1.00 H new ATOM 0 HH TYR A 32 8.895 -6.668 14.830 1.00 1.00 H new ATOM 464 N GLY A 33 8.879 1.920 14.181 1.00 1.00 N ATOM 465 CA GLY A 33 8.929 3.197 14.887 1.00 1.00 C ATOM 466 C GLY A 33 7.564 3.803 15.224 1.00 1.00 C ATOM 467 O GLY A 33 7.142 3.840 16.365 1.00 1.00 O ATOM 0 H GLY A 33 9.765 1.670 13.742 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.488 3.062 15.813 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.486 3.910 14.279 1.00 1.00 H new ATOM 471 N CYS A 34 6.955 4.250 14.150 1.00 1.00 N ATOM 472 CA CYS A 34 5.601 4.892 14.117 1.00 1.00 C ATOM 473 C CYS A 34 4.720 4.616 15.347 1.00 1.00 C ATOM 474 O CYS A 34 4.306 5.510 16.056 1.00 1.00 O ATOM 475 CB CYS A 34 4.935 4.400 12.814 1.00 1.00 C ATOM 476 SG CYS A 34 5.378 2.712 12.329 1.00 1.00 S ATOM 0 H CYS A 34 7.380 4.188 13.225 1.00 1.00 H new ATOM 0 HA CYS A 34 5.719 5.975 14.143 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.853 4.458 12.931 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.205 5.079 12.005 1.00 1.00 H new HETATM 481 N NH2 A 35 4.411 3.378 15.629 1.00 1.00 N TER 484 NH2 A 35